#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:41:46 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179931 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/26/7022642.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7022642
loop_
_publ_author_name
'Dau, Phuong V.'
'Polanco, Luis R.'
'Cohen, Seth M.'
_publ_section_title
;
 Dioxole functionalized metal-organic frameworks.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4013
_journal_page_last               4018
_journal_paper_doi               10.1039/c3dt32588a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C24 H0 O19 Zn4'
_chemical_formula_weight         853.72
_chemical_name_systematic
;
?
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_hydrogens   constr
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.896(3)
_cell_length_b                   25.896(3)
_cell_length_c                   25.896(3)
_cell_measurement_reflns_used    2779
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      56.68
_cell_measurement_theta_min      3.41
_cell_volume                     17366(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.857
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4602
_diffrn_reflns_theta_full        42.55
_diffrn_reflns_theta_max         42.55
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    1.524
_exptl_absorpt_correction_T_max  0.9438
_exptl_absorpt_correction_T_min  0.8934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.653
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       square
_exptl_crystal_F_000             3328
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.218
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         312
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.218
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0873P)²+121.6079P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1543
_refine_ls_wR_factor_ref         0.1577
_reflns_number_gt                267
_reflns_number_total             312
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt32588a.txt
_cod_data_source_block           IRMOF-1-dioxole
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        17367(3)
_cod_original_sg_symbol_H-M      'Fm-3m '
_cod_database_code               7022642
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -z, y'
'x, z, -y'
'z, y, -x'
'-z, y, x'
'-y, x, z'
'y, -x, z'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'x, -y, -z'
'-x, y, -z'
'-x, -y, z'
'y, x, -z'
'-y, -x, -z'
'z, -y, x'
'-z, -y, -x'
'-x, z, y'
'-x, -z, -y'
'x, y+1/2, z+1/2'
'x, -z+1/2, y+1/2'
'x, z+1/2, -y+1/2'
'z, y+1/2, -x+1/2'
'-z, y+1/2, x+1/2'
'-y, x+1/2, z+1/2'
'y, -x+1/2, z+1/2'
'z, x+1/2, y+1/2'
'y, z+1/2, x+1/2'
'-y, -z+1/2, x+1/2'
'z, -x+1/2, -y+1/2'
'-y, z+1/2, -x+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, -z+1/2, -x+1/2'
'x, -y+1/2, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x, -y+1/2, z+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'z, -y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x+1/2, y, z+1/2'
'x+1/2, -z, y+1/2'
'x+1/2, z, -y+1/2'
'z+1/2, y, -x+1/2'
'-z+1/2, y, x+1/2'
'-y+1/2, x, z+1/2'
'y+1/2, -x, z+1/2'
'z+1/2, x, y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, -z, x+1/2'
'z+1/2, -x, -y+1/2'
'-y+1/2, z, -x+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, -z, -x+1/2'
'x+1/2, -y, -z+1/2'
'-x+1/2, y, -z+1/2'
'-x+1/2, -y, z+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, -y, -x+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -z+1/2, y'
'x+1/2, z+1/2, -y'
'z+1/2, y+1/2, -x'
'-z+1/2, y+1/2, x'
'-y+1/2, x+1/2, z'
'y+1/2, -x+1/2, z'
'z+1/2, x+1/2, y'
'y+1/2, z+1/2, x'
'-y+1/2, -z+1/2, x'
'z+1/2, -x+1/2, -y'
'-y+1/2, z+1/2, -x'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, -z+1/2, -x'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
'-x+1/2, -y+1/2, z'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'z+1/2, -y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'-x, -y, -z'
'-x, z, -y'
'-x, -z, y'
'-z, -y, x'
'z, -y, -x'
'y, -x, -z'
'-y, x, -z'
'-z, -x, -y'
'-y, -z, -x'
'y, z, -x'
'-z, x, y'
'y, -z, x'
'z, x, -y'
'z, -x, y'
'-y, z, x'
'-x, y, z'
'x, -y, z'
'x, y, -z'
'-y, -x, z'
'y, x, z'
'-z, y, -x'
'z, y, x'
'x, -z, -y'
'x, z, y'
'-x, -y+1/2, -z+1/2'
'-x, z+1/2, -y+1/2'
'-x, -z+1/2, y+1/2'
'-z, -y+1/2, x+1/2'
'z, -y+1/2, -x+1/2'
'y, -x+1/2, -z+1/2'
'-y, x+1/2, -z+1/2'
'-z, -x+1/2, -y+1/2'
'-y, -z+1/2, -x+1/2'
'y, z+1/2, -x+1/2'
'-z, x+1/2, y+1/2'
'y, -z+1/2, x+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, z+1/2, x+1/2'
'-x, y+1/2, z+1/2'
'x, -y+1/2, z+1/2'
'x, y+1/2, -z+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-z, y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x+1/2, -y, -z+1/2'
'-x+1/2, z, -y+1/2'
'-x+1/2, -z, y+1/2'
'-z+1/2, -y, x+1/2'
'z+1/2, -y, -x+1/2'
'y+1/2, -x, -z+1/2'
'-y+1/2, x, -z+1/2'
'-z+1/2, -x, -y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, z, -x+1/2'
'-z+1/2, x, y+1/2'
'y+1/2, -z, x+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, z, x+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z+1/2'
'x+1/2, y, -z+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, y, x+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, z+1/2, -y'
'-x+1/2, -z+1/2, y'
'-z+1/2, -y+1/2, x'
'z+1/2, -y+1/2, -x'
'y+1/2, -x+1/2, -z'
'-y+1/2, x+1/2, -z'
'-z+1/2, -x+1/2, -y'
'-y+1/2, -z+1/2, -x'
'y+1/2, z+1/2, -x'
'-z+1/2, x+1/2, y'
'y+1/2, -z+1/2, x'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, z+1/2, x'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'
'x+1/2, y+1/2, -z'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-z+1/2, y+1/2, -x'
'z+1/2, y+1/2, x'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O1 O 0.2500 0.2500 0.2500 0.037(6) Uani 1 24 d S
O2 O 0.28030(19) 0.21970(19) 0.1343(3) 0.074(3) Uani 1 2 d S
C2 C 0.2500 0.2500 0.0556(8) 0.065(5) Uani 1 4 d S
C1 C 0.2500 0.2500 0.1119(7) 0.061(5) Uani 1 4 d S
C3 C 0.2807(4) 0.2193(4) 0.0267(5) 0.122(6) Uani 1 2 d S
O3 O 0.3358(12) 0.1987(12) 0.0421(8) 0.19(2) Uani 0.25 1 d P
Zn1 Zn 0.29344(5) 0.20656(5) 0.20656(5) 0.0493(15) Uani 1 6 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Zn1 O1 Zn1 109.5 146 .
Zn1 O1 Zn1 109.5 146 172
Zn1 O1 Zn1 109.5 . 172
Zn1 O1 Zn1 109.5 146 171
Zn1 O1 Zn1 109.5 . 171
Zn1 O1 Zn1 109.5 172 171
C1 O2 Zn1 131.9(10) . .
C3 C2 C3 112.6(19) . 90
C3 C2 C1 123.7(9) . .
C3 C2 C1 123.7(9) 90 .
O2 C1 O2 125.0(16) 90 .
O2 C1 C2 117.5(8) 90 .
O2 C1 C2 117.5(8) . .
C2 C3 C3 123.7(9) . 114
C2 C3 O3 126.3(14) . .
C3 C3 O3 104.7(10) 114 .
C2 C3 O3 126.3(14) . 187
C3 C3 O3 104.7(10) 114 187
O3 C3 O3 47(3) . 187
O3 O3 C3 66.4(13) 187 .
O2 Zn1 O2 108.1(2) . 60
O2 Zn1 O2 108.1(2) . 85
O2 Zn1 O2 108.1(2) 60 85
O2 Zn1 O1 110.8(2) . .
O2 Zn1 O1 110.8(2) 60 .
O2 Zn1 O1 110.8(2) 85 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 Zn1 1.949(2) 146
O1 Zn1 1.949(2) .
O1 Zn1 1.949(2) 172
O1 Zn1 1.949(2) 171
O2 C1 1.251(8) .
O2 Zn1 1.933(8) .
C2 C3 1.351(13) .
C2 C3 1.351(13) 90
C2 C1 1.46(2) .
C1 O2 1.251(8) 90
C3 C3 1.38(2) 114
C3 O3 1.57(3) .
C3 O3 1.57(3) 187
O3 O3 1.26(7) 187
Zn1 O2 1.933(8) 60
Zn1 O2 1.933(8) 85
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Zn1 O2 C1 O2 -0.004(3) . 90
Zn1 O2 C1 C2 180.000(1) . .
C3 C2 C1 O2 180.0 . 90
C3 C2 C1 O2 0.000(1) 90 90
C3 C2 C1 O2 0.000(1) . .
C3 C2 C1 O2 179.996(1) 90 .
C3 C2 C3 C3 0.007(2) 90 114
C1 C2 C3 C3 180.003(1) . 114
C3 C2 C3 O3 150.2(16) 90 .
C1 C2 C3 O3 -29.8(16) . .
C3 C2 C3 O3 -150.2(16) 90 187
C1 C2 C3 O3 29.8(16) . 187
C2 C3 O3 O3 108.7(13) . 187
C3 C3 O3 O3 -96.6(6) 114 187
C1 O2 Zn1 O2 121.6(3) . 60
C1 O2 Zn1 O2 -121.6(3) . 85
C1 O2 Zn1 O1 0.0 . .
Zn1 O1 Zn1 O2 120.0 146 .
Zn1 O1 Zn1 O2 -120.0 172 .
Zn1 O1 Zn1 O2 0.0 171 .
Zn1 O1 Zn1 O2 0.0 146 60
Zn1 O1 Zn1 O2 120.0 172 60
Zn1 O1 Zn1 O2 -120.0 171 60
Zn1 O1 Zn1 O2 -120.0 146 85
Zn1 O1 Zn1 O2 0.0 172 85
Zn1 O1 Zn1 O2 120.0 171 85
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.037 -0.015 -0.011 11938 2885 ' '
